4-[Benzyl(ethyl)amino]phenyl thiocyanate

Base Information

• Chemical Name: 4-[Benzyl(ethyl)amino]phenyl thiocyanate
• CAS No.: 5335-85-3
• Molecular Formula: C16H16N2S
• Molecular Weight: 268.3766
• European Community (EC) Number: 663-009-4
• NSC Number: 993
• DSSTox Substance ID: DTXSID30277162
• Wikidata: Q82008124
• Mol file: 5335-85-3.mol

Synonyms:4-[benzyl(ethyl)amino]phenyl thiocyanate;5335-85-3;NSC993;SCHEMBL3414300;DTXSID30277162;NSC 993;NSC-993;AKOS024341122;THIOCYANIC AICD, 4-(N-BENZYL-N-ETHYL)PHENYL ESTER

Chemical Property of 4-[Benzyl(ethyl)amino]phenyl thiocyanate

Chemical Property:

• Vapor Pressure: 8.43E-08mmHg at 25°C
• Refractive Index: 1.63
• Boiling Point: 435.9 °C at 760 mmHg
• Flash Point: 217.4 °C
• Density: 1.16 g/cm³
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 268.10341969
• Heavy Atom Count: 19
• Complexity: 295

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)SC#N

Technology Process of 4-[Benzyl(ethyl)amino]phenyl thiocyanate

There total 3 articles about 4-[Benzyl(ethyl)amino]phenyl thiocyanate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 81.0%

N-benzyl-N-ethylaniline (92-59-1) + ammonium thiocyanate (1147550-11-5) → N-ethyl-N-benzyl-4-thiocyanato-aniline (5335-85-3)

Guidance literature:

With porphyrin-based conjugated microporous polymer tubes; air; In tetrahydrofuran; at 20 ℃; for 4h; chemoselective reaction; Irradiation;

DOI:10.1021/acs.macromol.1c00190

Reference yield:

N-benzyl-N-ethylaniline (92-59-1) → N-ethyl-N-benzyl-4-thiocyanato-aniline (5335-85-3)

Guidance literature:

With bromine; acetic acid;

Reference yield:

hydrogenchloride (7647-01-0,15364-23-5) + N-benzyl-N-ethylaniline (92-59-1) + ammonium thiocyanate (1147550-11-5) → N-ethyl-N-benzyl-4-thiocyanato-aniline (5335-85-3)

Guidance literature:

Electrolysis;

upstream raw materials:

N-benzyl-N-ethylaniline

ammonium thiocyanate

hydrogenchloride

Refernces